N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide

C29H24FN3O4 — CID 42859630

IUPACN-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
SMILESCc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)Nc3cccc(F)c3)c2)cc1
InChIInChI=1S/C29H24FN3O4/c1-20-8-10-21(11-9-20)19-32(29(35)23-12-14-26(15-13-23)33(36)37)27-7-2-4-22(16-27)17-28(34)31-25-6-3-5-24(30)18-25/h2-16,18H,17,19H2,1H3,(H,31,34)
InChIKeyXOWGRCWYGCQBJQ-UHFFFAOYSA-N
MW497.53 g/mol
LogP6.07
Rot. Bonds8

About N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide

N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide (PubChem CID 42859630) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
PubChem CID42859630
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC NameN-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
SMILESCc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)Nc3cccc(F)c3)c2)cc1
InChIInChI=1S/C29H24FN3O4/c1-20-8-10-21(11-9-20)19-32(29(35)23-12-14-26(15-13-23)33(36)37)27-7-2-4-22(16-27)17-28(34)31-25-6-3-5-24(30)18-25/h2-16,18H,17,19H2,1H3,(H,31,34)
InChIKeyXOWGRCWYGCQBJQ-UHFFFAOYSA-N
XLogP6.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
CID 46057145
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056893
N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide
CID 46057130
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056722
4-chloro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056889
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062
N-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-[(4-methylphenyl)methyl]amino]phenyl]acetamide
CID 46057051
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-4-methylbenzamide
CID 46046244

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide (CID 42859630) is N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide is Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)Nc3cccc(F)c3)c2)cc1.
What is the InChIKey of N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide?
The InChIKey is XOWGRCWYGCQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-20-8-10-21(11-9-20)19-32(29(35)23-12-14-26(15-13-23)33(36)37)27-7-2-4-22(16-27)17-28(34)31-25-6-3-5-24(30)18-25/h2-16,18H,17,19H2,1H3,(H,31,34).
What are the key properties of N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide?
N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide has a molecular weight of 497.53 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 42859630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).